HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 5.731 | 9.547 | 14.538 | 76.01 | 85.54 | 75.30 | - | - | Download CIF |
| MACE | P-1 (2) | 5.645 | 9.371 | 13.954 | 74.72 | 85.05 | 75.74 | -506.073 eV | 1.43% | Download CIF |
| MACE-OFF | P-1 (2) | 5.585 | 9.304 | 14.274 | 75.90 | 85.32 | 75.37 | -58166.045 kJ/mol | 1.19% | Download CIF |
| UMA Best | P-1 (2) | 5.690 | 9.501 | 14.485 | 76.00 | 85.68 | 75.28 | -503.782 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.729 | 9.477 | 13.728 | 74.43 | 83.92 | 75.49 | -506.074 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.471 | 9.769 | 13.570 | 101.15 | 93.30 | 104.64 | -58166.025 kJ/mol | 8.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.596 | 10.042 | 13.685 | 101.09 | 92.98 | 105.95 | -503.731 eV | 8.08% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.